Justin B. Siegel

The paper designs two novel PDE4 inhibitors for plaque psoriasis with improved ADMET properties compared to Roflumilast using computational methods.

The paper reprograms the Rossmann fold motif to create NMN+-specific enzymes that avoid NAD(P)/H interactions, achieving high specificity and productivity in biotransformation.

This paper designs novel Rubisco variants using protein language models, identifying active candidates with improved CO2/O2 specificity and structural validity.

This study designs two novel BRAF V600E inhibitors using computational methods to avoid paradoxical activation and improve docking scores over dabrafenib.

This paper computationally designs two new 5-HT1B serotonin receptor agonists derived from naratriptan, showing improved docking scores in the binding site.

This study evaluates seven single-point mutants of β-glucosidase B using computational design and experimental analysis, finding weak correlations between predicted thermodynamic stability and enzyme properties.

The paper expands a Design to Data dataset with kinetic and thermal analysis of BglB variants, showing a weak link between Foldit energy and thermal stability.

The paper characterizes the structural and functional diversity of rubisco by synthesizing and analyzing diverse sequences, revealing a dimeric origin and a novel large rubisco structure.

This study shows that the filamentous fungus Thermothelomyces heterothallica C1 can produce thermostable SARS-CoV-2 spike protein with a human-like glycan profile, comparable to mammalian systems.

The paper identifies a conserved sequence motif that enables natural enzymes to use non-canonical redox cofactors, demonstrating high activity with NMN+ and other synthetic cofactors.

This paper demonstrates an activation-free method to convert carboxylic acids to aldehydes and alcohols using aldehyde dehydrogenases, achieving high yields and carbon efficiency.

This paper engineers Escherichia coli GapA to use NMN+ instead of NAD+, achieving a high cofactor specificity switch through rational design and mutagenesis.

The paper reports experimental data on six single-point mutants of β-glucosidase B from Paenibacillus polymyxa, analyzing their kinetic and thermal stability to improve computational enzyme modeling.

This paper introduces Nox Ortho, an enzyme that enables precise control of redox reactions using NMN+ as a cofactor, achieving high specificity and enabling chiral-pure product synthesis.

The paper computationally designs two novel μ-opioid receptor agonists with improved docking scores and ADMET properties compared to Hydrocodone.

The paper presents a framework for ensuring reproducibility in bio-macromolecular modeling through automated benchmarks and a test server, demonstrating its utility for Rosetta and other tools.